Chembl2pdb

CURRENT DATA

__ Updated 02/24/2011 __

The current data relating the ChEMBL09 protein targets to structures on the PDB can be found at:

/raid3/people/mysinger/pxc/pdb_to_chembl/chembl09

There are 3 subfolders:

- uniprot: categorized by target uniprot id
- pdb_ligand: all pdb codes that have a bound ligand (as defined by be_blasti.csh script from DOCKBlaster)
with the corresponding activity data from ChEMBL (actives.smi)
- pdb_other: all pdb codes that do NOT have a bound crystal ligand (as defined by be_blasti.csh script from DOCKBlaster)
with the corresponding actives from chEMBL(actives.smi)

In order to get some statistics: how many pdb codes, how many targets have ChEMBL ligands, you can simply count the number of subfolders in each "byXXX" folder.